ms2deepscore provides a Siamese neural network that is trained to predict molecular structural similarities (Tanimoto scores) from pairs of mass spectrometry spectra. |
hg clone https://toolshed.g2.bx.psu.edu/repos/recetox/ms2deepscore_training
Name | Description | Version | Minimum Galaxy Version |
---|---|---|---|
Compute similarity scores using a pre-trained MS2DeepScore model | 2.0.0+galaxy0 | 16.01 |